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Ca2La2YPd2

Alexandria ALEX

Alex-ID: agm011663744 · 空间群: C2/m (#12)

基础信息

化学式
Ca2La2YPd2
Alex-ID
agm011663744
元素数
4
位点数
7
空间群
C2/m (#12)
晶系
monoclinic
体积
211.06
ų
晶胞参数 a
6.7428
Å
晶胞参数 b
6.7428
Å
晶胞参数 c
9.2120
Å
α 角
64.71
°
β 角
115.29
°
γ 角
145.71
°

组成

元素组成(原子分数)
组成信息
化学式
Ca2La2YPd2
Ca
2.00 · 28.6%
La
2.00 · 28.6%
Y
1.00 · 14.3%
Pd
2.00 · 28.6%

能量与稳定性

凸包上方能量
0.0480
eV/atom
形成能
-0.4625
eV/atom
校正后总能量
-33.9454
eV
原始总能量
-33.9454
eV

电子结构

间接带隙
0.0000
eV
直接带隙
0.0000
eV
费米能级态密度
6.7208
总磁矩
0.0000
μB

其他信息

原型 ID

AB2C2D2_489_spg2

分解产物

Ca3Pd La7Pd3 La YPd

计算时间

2025-06-07 18:35:22

引用参考

Alexandria 官方页面
https://alexandria.icams.rub.de/
参考引用

The crystal structure and related material properties of this entry were obtained from the Alexandria database (Alex-ID: agm011663744).

文献引用

Th. Cavignac, J. Schmidt, P.-P. De Breuck, A. Loew, T. F. T. Cerqueira, H.-C. Wang, A. Bochkarev, Y. Lysogorskiy, A. H. Romero, R. Drautz, S. Botti and M. A. L. Marques. AI-Driven expansion and application of the Alexandria database. J. Phys. Mater. 9, 025014 (2026). https://doi.org/10.1088/2515-7639/ae6620

BibTeX
@article{Cavignac2026Alexandria,
  author  = {Cavignac, Th{\'e}o and Schmidt, Jonathan and De Breuck, Pierre-Paul and Loew, Antoine
             and Cerqueira, Tiago F. T. and Wang, Hai-Chen and Bochkarev, Anton
             and Lysogorskiy, Yury and Romero, Aldo H. and Drautz, Ralf and Botti, Silvana
             and Marques, Miguel A. L.},
  title   = {{AI}-Driven expansion and application of the {A}lexandria database},
  journal = {Journal of Physics: Materials},
  year    = {2026},
  volume  = {9},
  number  = {2},
  pages   = {025014},
  doi     = {10.1088/2515-7639/ae6620},
  url     = {https://doi.org/10.1088/2515-7639/ae6620}
}

晶体结构 3D 渲染

加载 3D 结构...

样式: Ball & Stick
原始 CIF 数据
# CIF generated by HEAS from Alexandria entry agm011663744
data_agm011663744
_cell_length_a     6.74277
_cell_length_b     6.74277
_cell_length_c     9.21195
_cell_angle_alpha  64.71074
_cell_angle_beta   115.28926
_cell_angle_gamma  145.71136
_cell_volume       211.05734
_symmetry_space_group_name_H-M 'P 1'
_symmetry_Int_Tables_number 1
loop_
_symmetry_equiv_pos_as_xyz
  'x, y, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_occupancy
  Ca1 Ca 0.66467 0.33533 0.31655 1.00000
  Ca2 Ca 0.33533 0.66467 0.68345 1.00000
  La1 La 0.88141 0.11859 0.05956 1.00000
  La2 La 0.11859 0.88141 0.94044 1.00000
  Y1 Y 0.00000 0.00000 0.50000 1.00000
  Pd1 Pd 0.33869 0.66131 0.27124 1.00000
  Pd2 Pd 0.66131 0.33869 0.72876 1.00000
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